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Supinoxin

CAT: 0926-NKB47845-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-NKB47845-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
888478-45-3
Smiles
COC1=CC (=CC (=C1) N2CCN (CC2) C (=O) NC3=NC4=C (C=CC (=C4) F) N=C3OC) OC
Molecular Formula
C22H24FN5O4
Molecular Weight
441.5 g/mol
Controlled
No

Chemical Information

Supinoxin

Supinoxin is under investigation in clinical trial NCT02003092 (RX-5902 Treatment of Subjects With Triple Negative Breast Cancer).

CAS Number888478-45-3
PubChem CID11619093
IUPAC Name4-(3,5-dimethoxyphenyl)-N-(7-fluoro-3-methoxyquinoxalin-2-yl)piperazine-1-carboxamide
Molecular FormulaC22H24FN5O4
Molecular Weight441.5
XLogP2.7
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity611
SMILES
COC1=CC(=CC(=C1)N2CCN(CC2)C(=O)NC3=NC4=C(C=CC(=C4)F)N=C3OC)OC
InChI
InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
InChIKey
KAKPGJJRYRYSTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Supinoxin
CAS: 888478-45-3
CID: 11619093
Formula: C22H24FN5O4
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass441.18123243
Monoisotopic Mass441.18123243
Topological Polar Surface Area89.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA2809-5.1Supinoxin

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